REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kqo_1_E DATA FIRST_RESID 5 DATA SEQUENCE EKTEVVLLAC GSFNPITNMH LRLFELAKDY MNGTGRYTVV KGIISPVGDA DATA SEQUENCE YKKKGLIPAY HRVIMAELAT KNSKWVEVDT WESLQKEWKE TLKVLRHHQE DATA SEQUENCE KLEAXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXAVPKVKLL DATA SEQUENCE CGADLLESFA VPNLWKSEDI TQIVANYGLI CVTRAGNDAQ KFIYESDVLW DATA SEQUENCE KHRSNIHVVN EWIANDISST KIRRALRRGQ SIRYLVPDLV QEYIEKHNLY DATA SEQUENCE SSESEDRNAG VILAPLQRNT A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.548 176.600 -0.087 0.000 1.382 5 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 5 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 6 K N 1.242 121.595 120.400 -0.078 0.000 2.221 6 K HA 0.490 4.810 4.320 0.000 0.000 0.258 6 K C -1.331 175.226 176.600 -0.072 0.000 0.944 6 K CA -0.440 55.787 56.287 -0.099 0.000 0.823 6 K CB 2.030 34.487 32.500 -0.072 0.000 1.113 6 K HN 0.228 nan 8.250 nan 0.000 0.431 7 T N 3.010 117.507 114.554 -0.096 0.000 2.729 7 T HA 0.108 4.458 4.350 0.000 0.000 0.296 7 T C -0.274 174.478 174.700 0.085 0.000 0.928 7 T CA -0.510 61.590 62.100 -0.000 0.000 1.045 7 T CB 0.434 69.323 68.868 0.036 0.000 0.902 7 T HN 0.392 nan 8.240 nan 0.000 0.500 8 E N 1.923 122.162 120.200 0.065 0.000 2.344 8 E HA 0.339 4.689 4.350 0.000 0.000 0.270 8 E C -0.508 176.158 176.600 0.110 0.000 1.021 8 E CA -0.241 56.205 56.400 0.075 0.000 0.887 8 E CB 1.455 31.186 29.700 0.051 0.000 0.997 8 E HN 0.282 nan 8.360 nan 0.000 0.429 9 V N 3.529 123.513 119.914 0.116 0.000 2.925 9 V HA 0.376 4.496 4.120 0.000 0.000 0.311 9 V C -1.135 175.031 176.094 0.121 0.000 1.104 9 V CA -0.711 61.661 62.300 0.120 0.000 0.954 9 V CB 2.393 34.284 31.823 0.113 0.000 1.022 9 V HN 0.374 nan 8.190 nan 0.000 0.427 10 V N 6.725 126.718 119.914 0.132 0.000 2.448 10 V HA 0.485 4.605 4.120 0.000 0.000 0.295 10 V C -0.294 175.898 176.094 0.163 0.000 1.025 10 V CA -0.555 61.845 62.300 0.166 0.000 0.859 10 V CB 1.657 33.568 31.823 0.147 0.000 0.988 10 V HN 0.709 nan 8.190 nan 0.000 0.431 11 L N 5.941 127.300 121.223 0.226 0.000 2.261 11 L HA 0.462 4.802 4.340 0.000 0.000 0.289 11 L C -0.482 176.486 176.870 0.163 0.000 1.059 11 L CA -0.362 54.577 54.840 0.164 0.000 0.816 11 L CB 1.045 43.215 42.059 0.185 0.000 1.191 11 L HN 0.452 nan 8.230 nan 0.000 0.431 12 L N 4.362 125.628 121.223 0.072 0.000 2.287 12 L HA 0.692 5.032 4.340 0.000 0.000 0.287 12 L C -0.051 176.843 176.870 0.039 0.000 1.022 12 L CA -0.130 54.739 54.840 0.047 0.000 0.814 12 L CB 1.377 43.424 42.059 -0.021 0.000 1.217 12 L HN 0.598 nan 8.230 nan 0.000 0.420 13 A N 5.281 128.172 122.820 0.118 0.000 2.277 13 A HA 0.581 4.901 4.320 0.000 0.000 0.318 13 A C -0.460 177.288 177.584 0.274 0.000 1.339 13 A CA -0.462 51.670 52.037 0.158 0.000 0.875 13 A CB 0.102 19.224 19.000 0.204 0.000 1.158 13 A HN 0.777 nan 8.150 nan 0.000 0.514 14 C N 1.867 121.289 119.300 0.204 0.000 2.401 14 C HA 0.928 5.388 4.460 0.000 0.000 0.365 14 C C 1.002 176.096 174.990 0.173 0.000 1.250 14 C CA 0.644 59.790 59.018 0.213 0.000 2.131 14 C CB 0.457 28.271 27.740 0.124 0.000 2.445 14 C HN 1.206 nan 8.230 nan 0.000 0.550 15 G N 1.520 110.417 108.800 0.162 0.000 2.368 15 G HA2 0.372 4.332 3.960 0.000 0.000 0.293 15 G HA3 0.372 4.332 3.960 0.000 0.000 0.293 15 G C 0.199 174.947 174.900 -0.255 0.000 1.467 15 G CA -0.092 44.820 45.100 -0.313 0.000 0.804 15 G HN 0.491 nan 8.290 nan 0.000 0.535 16 S N -0.755 114.745 115.700 -0.333 0.000 2.387 16 S HA 0.087 4.557 4.470 0.000 0.000 0.226 16 S C 0.840 175.437 174.600 -0.005 0.000 1.026 16 S CA 1.002 59.155 58.200 -0.078 0.000 0.972 16 S CB -0.479 62.728 63.200 0.012 0.000 0.814 16 S HN 0.969 nan 8.310 nan 0.000 0.477 17 F N 1.609 121.482 119.950 -0.130 0.000 2.773 17 F HA -0.185 4.342 4.527 0.000 0.000 0.251 17 F C 0.314 176.104 175.800 -0.018 0.000 1.020 17 F CA 0.060 57.952 58.000 -0.181 0.000 0.924 17 F CB -1.855 37.047 39.000 -0.165 0.000 0.919 17 F HN 0.169 nan 8.300 nan 0.000 0.846 18 N N 1.900 120.656 118.700 0.094 0.000 2.918 18 N HA 0.366 5.106 4.740 0.000 0.000 0.270 18 N C -2.599 172.949 175.510 0.062 0.000 1.536 18 N CA -1.958 51.198 53.050 0.175 0.000 0.877 18 N CB 1.208 39.796 38.487 0.168 0.000 1.190 18 N HN 0.078 nan 8.380 nan 0.000 0.492 19 P HA 0.318 nan 4.420 nan 0.000 0.289 19 P C -0.296 177.127 177.300 0.205 0.000 1.300 19 P CA -0.750 62.447 63.100 0.162 0.000 0.828 19 P CB 1.763 33.542 31.700 0.132 0.000 1.235 20 I N 0.519 121.237 120.570 0.247 0.000 2.474 20 I HA 0.249 4.420 4.170 0.000 0.000 0.287 20 I C 0.227 176.535 176.117 0.318 0.000 1.048 20 I CA 0.269 61.809 61.300 0.401 0.000 1.383 20 I CB 0.900 39.036 38.000 0.226 0.000 1.412 20 I HN 0.481 nan 8.210 nan 0.000 0.531 21 T N 2.304 117.084 114.554 0.376 0.000 2.907 21 T HA 0.334 4.684 4.350 0.000 0.000 0.290 21 T C 0.832 175.552 174.700 0.033 0.000 1.066 21 T CA -0.827 61.322 62.100 0.082 0.000 1.012 21 T CB 1.302 70.136 68.868 -0.056 0.000 1.184 21 T HN 0.578 nan 8.240 nan 0.000 0.522 22 N N 0.165 118.871 118.700 0.010 0.000 2.258 22 N HA -0.108 4.632 4.740 0.000 0.000 0.187 22 N C 1.621 177.132 175.510 0.002 0.000 1.012 22 N CA 0.989 54.052 53.050 0.023 0.000 0.870 22 N CB -0.523 37.982 38.487 0.030 0.000 0.977 22 N HN 0.563 nan 8.380 nan 0.000 0.434 23 M N 0.373 119.918 119.600 -0.090 0.000 2.132 23 M HA -0.141 4.339 4.480 0.000 0.000 0.263 23 M C 1.388 177.628 176.300 -0.101 0.000 1.065 23 M CA 1.563 56.777 55.300 -0.142 0.000 1.122 23 M CB -0.499 31.948 32.600 -0.254 0.000 1.365 23 M HN 0.231 nan 8.290 nan 0.000 0.411 24 H N 0.066 119.219 119.070 0.138 0.000 2.389 24 H HA -0.047 4.510 4.556 0.000 0.000 0.299 24 H C 2.242 177.730 175.328 0.266 0.000 1.081 24 H CA 1.391 57.583 56.048 0.239 0.000 1.345 24 H CB -0.648 29.357 29.762 0.406 0.000 1.393 24 H HN 0.389 nan 8.280 nan 0.000 0.520 25 L N 0.333 121.712 121.223 0.259 0.000 2.046 25 L HA -0.156 4.184 4.340 0.000 0.000 0.208 25 L C 2.816 179.814 176.870 0.213 0.000 1.077 25 L CA 1.029 55.975 54.840 0.178 0.000 0.747 25 L CB -0.282 41.816 42.059 0.065 0.000 0.896 25 L HN 0.088 nan 8.230 nan 0.000 0.432 26 R N 0.370 120.962 120.500 0.154 0.000 2.117 26 R HA -0.202 4.139 4.340 0.000 0.000 0.243 26 R C 2.066 178.464 176.300 0.163 0.000 1.143 26 R CA 1.523 57.705 56.100 0.137 0.000 0.968 26 R CB -0.784 29.561 30.300 0.075 0.000 0.863 26 R HN 0.111 nan 8.270 nan 0.000 0.444 27 L N -0.424 120.896 121.223 0.162 0.000 2.013 27 L HA -0.151 4.190 4.340 0.000 0.000 0.212 27 L C 2.032 178.962 176.870 0.100 0.000 1.073 27 L CA 1.841 56.736 54.840 0.092 0.000 0.753 27 L CB -0.803 41.298 42.059 0.071 0.000 0.890 27 L HN 0.181 nan 8.230 nan 0.000 0.432 28 F N -0.355 119.668 119.950 0.122 0.000 2.134 28 F HA -0.199 4.328 4.527 0.000 0.000 0.299 28 F C 2.495 178.538 175.800 0.404 0.000 1.097 28 F CA 1.295 59.413 58.000 0.198 0.000 1.264 28 F CB -0.361 38.600 39.000 -0.065 0.000 1.001 28 F HN 0.137 nan 8.300 nan 0.000 0.479 29 E N 0.267 120.764 120.200 0.494 0.000 2.051 29 E HA -0.188 4.162 4.350 0.000 0.000 0.192 29 E C 2.551 179.305 176.600 0.257 0.000 0.991 29 E CA 0.895 57.538 56.400 0.406 0.000 0.799 29 E CB -0.925 28.944 29.700 0.282 0.000 0.748 29 E HN 0.386 nan 8.360 nan 0.000 0.449 30 L N 0.451 121.786 121.223 0.187 0.000 2.042 30 L HA -0.208 4.133 4.340 0.000 0.000 0.210 30 L C 2.425 179.370 176.870 0.125 0.000 1.076 30 L CA 1.325 56.241 54.840 0.126 0.000 0.749 30 L CB -0.410 41.688 42.059 0.064 0.000 0.893 30 L HN 0.093 nan 8.230 nan 0.000 0.432 31 A N -0.024 122.862 122.820 0.111 0.000 1.873 31 A HA -0.270 4.051 4.320 0.000 0.000 0.215 31 A C 2.318 179.987 177.584 0.141 0.000 1.186 31 A CA 1.945 54.034 52.037 0.088 0.000 0.616 31 A CB -0.480 18.528 19.000 0.013 0.000 0.823 31 A HN 0.368 nan 8.150 nan 0.000 0.442 32 K N -0.369 120.126 120.400 0.158 0.000 2.020 32 K HA -0.263 4.058 4.320 0.000 0.000 0.212 32 K C 1.522 178.117 176.600 -0.008 0.000 1.050 32 K CA 2.076 58.369 56.287 0.009 0.000 0.929 32 K CB -0.346 32.030 32.500 -0.206 0.000 0.714 32 K HN 0.329 nan 8.250 nan 0.000 0.443 33 D N -0.469 119.959 120.400 0.047 0.000 2.116 33 D HA -0.203 4.437 4.640 0.000 0.000 0.193 33 D C 1.679 178.018 176.300 0.065 0.000 0.998 33 D CA 1.323 55.350 54.000 0.046 0.000 0.836 33 D CB -0.400 40.451 40.800 0.086 0.000 0.951 33 D HN 0.356 nan 8.370 nan 0.000 0.449 34 Y N 0.819 121.117 120.300 -0.003 0.000 2.049 34 Y HA -0.274 4.276 4.550 0.000 0.000 0.277 34 Y C 2.224 178.103 175.900 -0.035 0.000 1.143 34 Y CA 1.713 59.808 58.100 -0.008 0.000 1.115 34 Y CB -0.309 38.141 38.460 -0.016 0.000 0.975 34 Y HN -0.156 nan 8.280 nan 0.000 0.487 35 M N 0.673 120.269 119.600 -0.007 0.000 2.082 35 M HA -0.288 4.192 4.480 0.000 0.000 0.258 35 M C 1.911 178.158 176.300 -0.088 0.000 1.071 35 M CA 1.880 57.089 55.300 -0.151 0.000 1.103 35 M CB -1.732 30.799 32.600 -0.115 0.000 1.307 35 M HN 0.360 nan 8.290 nan 0.000 0.409 36 N N 0.376 119.042 118.700 -0.058 0.000 2.137 36 N HA -0.107 4.633 4.740 0.000 0.000 0.190 36 N C 1.742 177.209 175.510 -0.073 0.000 1.017 36 N CA 1.677 54.696 53.050 -0.052 0.000 0.859 36 N CB -0.806 37.635 38.487 -0.077 0.000 1.002 36 N HN 0.549 nan 8.380 nan 0.000 0.428 37 G N -0.547 108.189 108.800 -0.107 0.000 2.471 37 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 37 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 37 G C 1.446 176.254 174.900 -0.152 0.000 1.125 37 G CA 1.408 46.440 45.100 -0.113 0.000 0.775 37 G HN 0.504 nan 8.290 nan 0.000 0.548 38 T N -2.495 111.923 114.554 -0.225 0.000 3.113 38 T HA 0.305 4.655 4.350 0.000 0.000 0.263 38 T C 2.113 176.752 174.700 -0.101 0.000 1.143 38 T CA 0.980 62.967 62.100 -0.189 0.000 1.090 38 T CB -0.152 68.598 68.868 -0.198 0.000 0.922 38 T HN 1.242 nan 8.240 nan 0.000 0.521 39 G N 2.606 111.356 108.800 -0.085 0.000 2.245 39 G HA2 -0.374 3.586 3.960 0.000 0.000 0.264 39 G HA3 -0.374 3.586 3.960 0.000 0.000 0.264 39 G C 1.050 175.879 174.900 -0.118 0.000 0.985 39 G CA 0.389 45.440 45.100 -0.082 0.000 0.625 39 G HN 0.715 nan 8.290 nan 0.000 0.536 40 R N -0.959 119.433 120.500 -0.180 0.000 2.362 40 R HA 0.498 4.838 4.340 0.000 0.000 0.227 40 R C 0.288 176.236 176.300 -0.587 0.000 0.905 40 R CA 0.087 55.952 56.100 -0.391 0.000 1.067 40 R CB 0.306 30.296 30.300 -0.516 0.000 1.078 40 R HN 0.425 nan 8.270 nan 0.000 0.516 41 Y N -0.252 119.997 120.300 -0.085 0.000 2.634 41 Y HA 0.498 5.049 4.550 0.000 0.000 0.340 41 Y C -0.086 175.771 175.900 -0.071 0.000 1.058 41 Y CA -1.207 56.852 58.100 -0.069 0.000 1.081 41 Y CB 2.399 40.813 38.460 -0.078 0.000 1.295 41 Y HN -0.292 nan 8.280 nan 0.000 0.487 42 T N 1.398 116.026 114.554 0.123 0.000 3.187 42 T HA 0.288 4.639 4.350 0.000 0.000 0.328 42 T C -1.302 173.413 174.700 0.025 0.000 0.951 42 T CA -0.585 61.534 62.100 0.031 0.000 1.049 42 T CB 0.490 69.360 68.868 0.004 0.000 1.015 42 T HN 0.362 nan 8.240 nan 0.000 0.461 43 V N 4.878 124.776 119.914 -0.027 0.000 2.450 43 V HA 0.054 4.175 4.120 0.000 0.000 0.281 43 V C 1.661 177.725 176.094 -0.051 0.000 1.019 43 V CA 0.302 62.580 62.300 -0.037 0.000 1.062 43 V CB 0.573 32.317 31.823 -0.131 0.000 0.979 43 V HN 0.835 nan 8.190 nan 0.000 0.477 44 V N 1.845 121.790 119.914 0.053 0.000 3.263 44 V HA 0.398 4.519 4.120 0.000 0.000 0.248 44 V C 0.638 176.847 176.094 0.193 0.000 1.145 44 V CA 0.570 62.917 62.300 0.079 0.000 1.107 44 V CB -0.206 31.662 31.823 0.075 0.000 0.797 44 V HN 0.721 nan 8.190 nan 0.000 0.467 45 K N -0.352 120.225 120.400 0.296 0.000 2.551 45 K HA 0.635 4.955 4.320 0.000 0.000 0.269 45 K C -0.968 175.932 176.600 0.500 0.000 0.949 45 K CA -0.101 56.421 56.287 0.393 0.000 0.849 45 K CB 2.378 35.005 32.500 0.211 0.000 1.411 45 K HN 0.350 nan 8.250 nan 0.000 0.432 46 G N 2.629 111.631 108.800 0.338 0.000 2.530 46 G HA2 0.661 4.622 3.960 0.000 0.000 0.316 46 G HA3 0.661 4.622 3.960 0.000 0.000 0.316 46 G C -1.034 173.829 174.900 -0.061 0.000 1.298 46 G CA -0.528 44.680 45.100 0.180 0.000 0.948 46 G HN 0.423 nan 8.290 nan 0.000 0.486 47 I N 2.477 123.121 120.570 0.123 0.000 2.447 47 I HA 0.347 4.518 4.170 0.000 0.000 0.287 47 I C -0.509 175.612 176.117 0.008 0.000 1.023 47 I CA -0.672 60.601 61.300 -0.045 0.000 1.083 47 I CB 2.262 40.200 38.000 -0.103 0.000 1.245 47 I HN 0.225 nan 8.210 nan 0.000 0.434 48 I N 4.834 125.294 120.570 -0.184 0.000 2.315 48 I HA 0.193 4.363 4.170 0.000 0.000 0.291 48 I C 0.276 176.280 176.117 -0.188 0.000 1.006 48 I CA -0.035 61.111 61.300 -0.257 0.000 1.265 48 I CB 1.597 39.268 38.000 -0.549 0.000 1.387 48 I HN 0.453 nan 8.210 nan 0.000 0.475 49 S N 8.289 123.947 115.700 -0.070 0.000 2.532 49 S HA 0.450 4.920 4.470 0.000 0.000 0.256 49 S C -2.460 172.203 174.600 0.105 0.000 1.298 49 S CA -1.567 56.649 58.200 0.027 0.000 1.166 49 S CB 0.456 63.703 63.200 0.078 0.000 1.022 49 S HN 0.233 nan 8.310 nan 0.000 0.480 50 P HA 0.020 nan 4.420 nan 0.000 0.265 50 P C -0.090 177.272 177.300 0.104 0.000 1.193 50 P CA -0.132 63.069 63.100 0.169 0.000 0.765 50 P CB 0.590 32.340 31.700 0.084 0.000 0.823 51 V N 3.973 123.942 119.914 0.092 0.000 2.963 51 V HA 0.354 4.475 4.120 0.000 0.000 0.306 51 V C 0.918 177.044 176.094 0.052 0.000 1.077 51 V CA 0.374 62.682 62.300 0.013 0.000 1.124 51 V CB 0.527 32.267 31.823 -0.138 0.000 0.987 51 V HN 0.721 nan 8.190 nan 0.000 0.487 52 G N 3.154 111.985 108.800 0.053 0.000 2.539 52 G HA2 0.159 4.119 3.960 0.000 0.000 0.258 52 G HA3 0.159 4.119 3.960 0.000 0.000 0.258 52 G C 0.436 175.414 174.900 0.130 0.000 1.202 52 G CA -0.109 45.023 45.100 0.054 0.000 0.851 52 G HN 0.823 nan 8.290 nan 0.000 0.556 53 D N 1.054 121.510 120.400 0.094 0.000 2.263 53 D HA -0.121 4.519 4.640 0.000 0.000 0.208 53 D C 2.487 178.857 176.300 0.117 0.000 0.971 53 D CA 1.186 55.246 54.000 0.101 0.000 0.867 53 D CB -0.079 40.762 40.800 0.068 0.000 0.929 53 D HN 0.420 nan 8.370 nan 0.000 0.492 54 A N 0.064 122.967 122.820 0.138 0.000 2.225 54 A HA -0.205 4.115 4.320 0.000 0.000 0.215 54 A C 1.829 179.523 177.584 0.182 0.000 1.164 54 A CA 0.462 52.590 52.037 0.150 0.000 0.710 54 A CB -0.719 18.387 19.000 0.175 0.000 0.780 54 A HN 0.211 nan 8.150 nan 0.000 0.473 55 Y N 0.409 120.720 120.300 0.018 0.000 2.224 55 Y HA -0.133 4.417 4.550 0.000 0.000 0.289 55 Y C 0.695 176.462 175.900 -0.223 0.000 1.146 55 Y CA 1.669 59.650 58.100 -0.198 0.000 1.182 55 Y CB 0.136 38.543 38.460 -0.088 0.000 0.983 55 Y HN 0.398 nan 8.280 nan 0.000 0.524 56 K N 0.797 121.141 120.400 -0.092 0.000 3.125 56 K HA -0.263 4.057 4.320 0.000 0.000 0.268 56 K C -0.145 176.285 176.600 -0.283 0.000 1.078 56 K CA 0.876 57.066 56.287 -0.162 0.000 0.775 56 K CB -1.801 30.604 32.500 -0.158 0.000 1.253 56 K HN 0.519 nan 8.250 nan 0.000 0.486 57 K N 1.740 121.951 120.400 -0.315 0.000 2.234 57 K HA 0.165 4.485 4.320 0.000 0.000 0.282 57 K C 0.199 176.706 176.600 -0.154 0.000 1.039 57 K CA -0.610 55.467 56.287 -0.349 0.000 0.928 57 K CB 0.700 32.980 32.500 -0.366 0.000 1.039 57 K HN -0.029 nan 8.250 nan 0.000 0.470 58 K N 2.732 123.049 120.400 -0.140 0.000 2.504 58 K HA -0.082 4.238 4.320 0.000 0.000 0.278 58 K C 0.732 177.314 176.600 -0.030 0.000 1.025 58 K CA 1.837 58.079 56.287 -0.075 0.000 1.093 58 K CB -0.290 32.167 32.500 -0.071 0.000 0.873 58 K HN 0.818 nan 8.250 nan 0.000 0.483 59 G N 2.927 111.725 108.800 -0.003 0.000 2.184 59 G HA2 -0.300 3.660 3.960 0.000 0.000 0.264 59 G HA3 -0.300 3.660 3.960 0.000 0.000 0.264 59 G C -0.169 174.776 174.900 0.074 0.000 0.975 59 G CA 0.196 45.321 45.100 0.042 0.000 0.642 59 G HN 0.618 nan 8.290 nan 0.000 0.536 60 L N 2.696 123.948 121.223 0.049 0.000 2.565 60 L HA 0.507 4.847 4.340 0.000 0.000 0.275 60 L C 1.229 178.135 176.870 0.059 0.000 1.137 60 L CA -0.441 54.445 54.840 0.076 0.000 0.915 60 L CB -0.287 41.815 42.059 0.072 0.000 1.232 60 L HN 0.398 nan 8.230 nan 0.000 0.473 61 I N 3.858 124.463 120.570 0.059 0.000 3.211 61 I HA 0.428 4.598 4.170 0.000 0.000 0.297 61 I C -2.005 174.113 176.117 0.002 0.000 1.095 61 I CA -2.189 59.100 61.300 -0.019 0.000 1.239 61 I CB -0.187 37.709 38.000 -0.173 0.000 1.455 61 I HN 0.441 nan 8.210 nan 0.000 0.630 62 P HA -0.042 nan 4.420 nan 0.000 0.262 62 P C 0.200 177.466 177.300 -0.058 0.000 1.182 62 P CA 0.470 63.554 63.100 -0.027 0.000 0.761 62 P CB 0.870 32.517 31.700 -0.089 0.000 0.795 63 A N 4.617 127.456 122.820 0.032 0.000 1.917 63 A HA -0.260 4.061 4.320 0.000 0.000 0.219 63 A C 1.954 179.557 177.584 0.032 0.000 1.182 63 A CA 2.181 54.244 52.037 0.043 0.000 0.633 63 A CB -1.945 17.089 19.000 0.057 0.000 0.819 63 A HN 0.759 nan 8.150 nan 0.000 0.448 64 Y N -1.118 119.140 120.300 -0.070 0.000 2.207 64 Y HA -0.279 4.271 4.550 0.000 0.000 0.287 64 Y C 2.129 177.974 175.900 -0.092 0.000 1.156 64 Y CA 1.958 59.989 58.100 -0.115 0.000 1.182 64 Y CB -1.071 37.279 38.460 -0.182 0.000 0.979 64 Y HN 0.475 nan 8.280 nan 0.000 0.521 65 H N 0.143 118.896 119.070 -0.529 0.000 2.357 65 H HA 0.001 4.557 4.556 0.000 0.000 0.301 65 H C 2.266 177.478 175.328 -0.193 0.000 1.082 65 H CA 1.361 57.185 56.048 -0.374 0.000 1.342 65 H CB 0.009 29.506 29.762 -0.441 0.000 1.389 65 H HN 0.269 nan 8.280 nan 0.000 0.511 66 R N 0.082 120.587 120.500 0.008 0.000 2.081 66 R HA -0.105 4.235 4.340 0.000 0.000 0.235 66 R C 2.317 178.602 176.300 -0.024 0.000 1.131 66 R CA 1.247 57.369 56.100 0.036 0.000 0.960 66 R CB -0.284 30.069 30.300 0.088 0.000 0.856 66 R HN 0.150 nan 8.270 nan 0.000 0.436 67 V N 1.483 121.377 119.914 -0.034 0.000 2.295 67 V HA -0.245 3.875 4.120 0.000 0.000 0.246 67 V C 2.266 178.289 176.094 -0.117 0.000 1.049 67 V CA 1.767 64.029 62.300 -0.063 0.000 1.024 67 V CB -0.384 31.424 31.823 -0.024 0.000 0.648 67 V HN 0.269 nan 8.190 nan 0.000 0.447 68 I N -0.735 119.748 120.570 -0.145 0.000 2.286 68 I HA -0.306 3.864 4.170 0.000 0.000 0.248 68 I C 2.495 178.395 176.117 -0.361 0.000 1.115 68 I CA 1.758 62.908 61.300 -0.250 0.000 1.392 68 I CB -0.270 37.547 38.000 -0.305 0.000 1.065 68 I HN 0.290 nan 8.210 nan 0.000 0.418 69 M N -0.002 119.377 119.600 -0.368 0.000 2.175 69 M HA -0.156 4.324 4.480 0.000 0.000 0.264 69 M C 2.538 178.733 176.300 -0.175 0.000 1.063 69 M CA 1.803 56.932 55.300 -0.286 0.000 1.119 69 M CB -0.473 32.048 32.600 -0.132 0.000 1.377 69 M HN 0.299 nan 8.290 nan 0.000 0.415 70 A N 0.449 123.169 122.820 -0.167 0.000 1.930 70 A HA -0.152 4.168 4.320 0.000 0.000 0.217 70 A C 1.918 179.381 177.584 -0.201 0.000 1.175 70 A CA 1.504 53.420 52.037 -0.202 0.000 0.627 70 A CB -0.558 18.281 19.000 -0.269 0.000 0.815 70 A HN 0.531 nan 8.150 nan 0.000 0.443 71 E N 0.004 120.096 120.200 -0.180 0.000 2.028 71 E HA -0.151 4.199 4.350 0.000 0.000 0.191 71 E C 1.972 178.490 176.600 -0.138 0.000 0.988 71 E CA 1.208 57.515 56.400 -0.154 0.000 0.799 71 E CB -0.384 29.240 29.700 -0.126 0.000 0.755 71 E HN 0.605 nan 8.360 nan 0.000 0.447 72 L N 0.965 122.102 121.223 -0.144 0.000 2.043 72 L HA -0.239 4.101 4.340 0.000 0.000 0.212 72 L C 2.639 179.457 176.870 -0.087 0.000 1.075 72 L CA 1.232 56.011 54.840 -0.102 0.000 0.752 72 L CB -0.574 41.421 42.059 -0.107 0.000 0.891 72 L HN 0.152 nan 8.230 nan 0.000 0.432 73 A N -0.417 122.341 122.820 -0.103 0.000 2.024 73 A HA -0.184 4.136 4.320 0.000 0.000 0.220 73 A C 2.140 179.649 177.584 -0.127 0.000 1.164 73 A CA 2.177 54.158 52.037 -0.092 0.000 0.643 73 A CB -0.720 18.227 19.000 -0.090 0.000 0.806 73 A HN 0.545 nan 8.150 nan 0.000 0.451 74 T N -3.602 110.854 114.554 -0.165 0.000 3.085 74 T HA 0.217 4.567 4.350 0.000 0.000 0.264 74 T C 1.331 175.944 174.700 -0.146 0.000 1.019 74 T CA 0.486 62.465 62.100 -0.202 0.000 0.910 74 T CB 0.177 68.863 68.868 -0.304 0.000 1.059 74 T HN 0.491 nan 8.240 nan 0.000 0.542 75 K N 2.229 122.568 120.400 -0.103 0.000 2.113 75 K HA -0.170 4.150 4.320 0.000 0.000 0.208 75 K C 1.260 177.830 176.600 -0.051 0.000 1.047 75 K CA 1.932 58.177 56.287 -0.069 0.000 0.928 75 K CB -0.297 32.175 32.500 -0.047 0.000 0.716 75 K HN 0.501 nan 8.250 nan 0.000 0.446 76 N N 0.081 118.753 118.700 -0.047 0.000 2.280 76 N HA -0.012 4.728 4.740 0.000 0.000 0.192 76 N C -0.540 174.956 175.510 -0.023 0.000 1.109 76 N CA -0.376 52.660 53.050 -0.022 0.000 0.855 76 N CB 0.779 39.262 38.487 -0.006 0.000 0.974 76 N HN -0.008 nan 8.380 nan 0.000 0.482 77 S N 0.794 116.451 115.700 -0.072 0.000 2.505 77 S HA 0.095 4.566 4.470 0.000 0.000 0.276 77 S C 1.017 175.597 174.600 -0.033 0.000 1.274 77 S CA -0.552 57.592 58.200 -0.094 0.000 1.053 77 S CB 0.599 63.634 63.200 -0.276 0.000 0.919 77 S HN 0.078 nan 8.310 nan 0.000 0.490 78 K N 4.521 124.976 120.400 0.091 0.000 2.155 78 K HA 0.029 4.350 4.320 0.000 0.000 0.203 78 K C 1.442 178.174 176.600 0.221 0.000 1.052 78 K CA 1.171 57.551 56.287 0.155 0.000 0.948 78 K CB -0.134 32.490 32.500 0.207 0.000 0.728 78 K HN 0.888 nan 8.250 nan 0.000 0.448 79 W N -0.843 120.440 121.300 -0.029 0.000 2.741 79 W HA 0.414 5.074 4.660 0.000 0.000 0.317 79 W C -0.752 175.728 176.519 -0.065 0.000 1.029 79 W CA -0.380 56.950 57.345 -0.025 0.000 1.511 79 W CB 0.038 29.502 29.460 0.007 0.000 1.025 79 W HN -0.298 nan 8.180 nan 0.000 0.554 80 V N 4.019 123.477 119.914 -0.760 0.000 2.439 80 V HA 0.315 4.435 4.120 0.000 0.000 0.282 80 V C 0.074 175.864 176.094 -0.507 0.000 1.039 80 V CA -0.272 61.499 62.300 -0.883 0.000 0.913 80 V CB 1.090 32.095 31.823 -1.363 0.000 0.983 80 V HN 0.164 nan 8.190 nan 0.000 0.460 81 E N 3.511 123.479 120.200 -0.386 0.000 2.410 81 E HA 0.782 5.132 4.350 0.000 0.000 0.269 81 E C -1.811 174.641 176.600 -0.246 0.000 0.937 81 E CA -0.996 55.254 56.400 -0.250 0.000 0.793 81 E CB 2.394 32.021 29.700 -0.123 0.000 1.314 81 E HN 0.252 nan 8.360 nan 0.000 0.447 82 V N 1.313 121.122 119.914 -0.175 0.000 2.384 82 V HA 0.258 4.378 4.120 0.000 0.000 0.287 82 V C -0.636 175.430 176.094 -0.046 0.000 1.020 82 V CA -0.679 61.531 62.300 -0.151 0.000 0.850 82 V CB 1.298 33.022 31.823 -0.165 0.000 0.987 82 V HN 0.697 nan 8.190 nan 0.000 0.436 83 D N 3.392 123.797 120.400 0.008 0.000 2.349 83 D HA 0.179 4.819 4.640 0.000 0.000 0.232 83 D C 1.024 177.406 176.300 0.136 0.000 1.071 83 D CA -0.167 53.915 54.000 0.137 0.000 0.832 83 D CB 2.221 43.216 40.800 0.325 0.000 1.086 83 D HN 0.692 nan 8.370 nan 0.000 0.504 84 T N 0.704 115.324 114.554 0.110 0.000 3.148 84 T HA -0.055 4.296 4.350 0.000 0.000 0.253 84 T C 1.617 176.349 174.700 0.053 0.000 1.134 84 T CA -0.344 61.792 62.100 0.061 0.000 1.051 84 T CB -0.295 68.587 68.868 0.023 0.000 0.959 84 T HN 0.549 nan 8.240 nan 0.000 0.525 85 W N 2.393 123.682 121.300 -0.018 0.000 2.318 85 W HA -0.159 4.502 4.660 0.000 0.000 0.313 85 W C 2.132 178.559 176.519 -0.154 0.000 1.221 85 W CA 1.688 58.962 57.345 -0.119 0.000 1.266 85 W CB -0.200 29.106 29.460 -0.256 0.000 1.150 85 W HN 0.411 nan 8.180 nan 0.000 0.496 86 E N -0.113 120.005 120.200 -0.137 0.000 2.077 86 E HA -0.240 4.110 4.350 0.000 0.000 0.193 86 E C 2.267 178.641 176.600 -0.378 0.000 0.989 86 E CA 2.059 58.220 56.400 -0.398 0.000 0.800 86 E CB -0.390 29.295 29.700 -0.025 0.000 0.746 86 E HN 0.332 nan 8.360 nan 0.000 0.452 87 S N 0.394 115.978 115.700 -0.193 0.000 2.402 87 S HA -0.098 4.372 4.470 0.000 0.000 0.229 87 S C 1.992 176.483 174.600 -0.182 0.000 1.021 87 S CA 0.630 58.751 58.200 -0.132 0.000 0.974 87 S CB -0.363 62.810 63.200 -0.044 0.000 0.800 87 S HN 0.301 nan 8.310 nan 0.000 0.484 88 L N 0.737 121.802 121.223 -0.263 0.000 2.478 88 L HA 0.089 4.429 4.340 0.000 0.000 0.223 88 L C 0.658 177.335 176.870 -0.322 0.000 1.140 88 L CA 0.286 54.974 54.840 -0.253 0.000 0.842 88 L CB -0.284 41.642 42.059 -0.223 0.000 0.953 88 L HN 0.295 nan 8.230 nan 0.000 0.452 89 Q N 0.493 120.006 119.800 -0.478 0.000 2.352 89 Q HA 0.034 4.374 4.340 0.000 0.000 0.260 89 Q C 0.936 176.796 176.000 -0.234 0.000 0.976 89 Q CA 0.226 55.767 55.803 -0.436 0.000 0.881 89 Q CB 0.875 29.241 28.738 -0.620 0.000 1.235 89 Q HN 0.164 nan 8.270 nan 0.000 0.419 90 K N 1.011 121.314 120.400 -0.160 0.000 2.025 90 K HA -0.042 4.278 4.320 0.000 0.000 0.207 90 K C 0.214 176.783 176.600 -0.052 0.000 1.049 90 K CA 0.848 57.083 56.287 -0.086 0.000 0.933 90 K CB 0.279 32.743 32.500 -0.060 0.000 0.714 90 K HN 0.484 nan 8.250 nan 0.000 0.438 91 E N 0.299 120.462 120.200 -0.062 0.000 2.319 91 E HA 0.026 4.376 4.350 0.000 0.000 0.268 91 E C -0.745 175.848 176.600 -0.012 0.000 1.050 91 E CA -0.672 55.724 56.400 -0.007 0.000 0.878 91 E CB 0.489 30.183 29.700 -0.011 0.000 1.066 91 E HN 0.050 nan 8.360 nan 0.000 0.406 92 W N 2.478 123.746 121.300 -0.053 0.000 2.223 92 W HA 0.081 4.741 4.660 0.000 0.000 0.334 92 W C -0.234 176.244 176.519 -0.068 0.000 1.334 92 W CA 0.054 57.368 57.345 -0.052 0.000 1.246 92 W CB 0.408 29.873 29.460 0.007 0.000 1.184 92 W HN 0.094 nan 8.180 nan 0.000 0.563 93 K N 4.784 124.505 120.400 -1.133 0.000 2.265 93 K HA 0.203 4.524 4.320 0.000 0.000 0.267 93 K C -0.509 175.225 176.600 -1.443 0.000 0.994 93 K CA -0.499 55.181 56.287 -1.012 0.000 0.860 93 K CB 0.894 33.085 32.500 -0.516 0.000 1.099 93 K HN 0.442 nan 8.250 nan 0.000 0.448 94 E N 0.564 120.056 120.200 -1.180 0.000 2.436 94 E HA -0.030 4.320 4.350 0.000 0.000 0.262 94 E C 0.619 176.992 176.600 -0.379 0.000 1.063 94 E CA 0.558 56.469 56.400 -0.815 0.000 0.944 94 E CB 0.505 29.986 29.700 -0.366 0.000 0.950 94 E HN 0.534 nan 8.360 nan 0.000 0.444 95 T N 2.105 116.556 114.554 -0.171 0.000 2.867 95 T HA -0.153 4.197 4.350 0.000 0.000 0.268 95 T C 1.602 176.297 174.700 -0.007 0.000 1.057 95 T CA 0.577 62.676 62.100 -0.001 0.000 1.136 95 T CB -0.089 68.911 68.868 0.221 0.000 0.874 95 T HN 0.290 nan 8.240 nan 0.000 0.466 96 L N 1.580 122.805 121.223 0.004 0.000 2.012 96 L HA -0.065 4.275 4.340 0.000 0.000 0.210 96 L C 2.113 178.924 176.870 -0.100 0.000 1.073 96 L CA 1.851 56.654 54.840 -0.063 0.000 0.748 96 L CB -0.546 41.517 42.059 0.006 0.000 0.891 96 L HN 0.097 nan 8.230 nan 0.000 0.431 97 K N -1.286 119.080 120.400 -0.057 0.000 2.147 97 K HA -0.099 4.221 4.320 0.000 0.000 0.205 97 K C 1.870 178.495 176.600 0.041 0.000 1.049 97 K CA 1.362 57.643 56.287 -0.009 0.000 0.936 97 K CB -0.207 32.293 32.500 -0.000 0.000 0.722 97 K HN 0.290 nan 8.250 nan 0.000 0.446 98 V N 1.357 121.308 119.914 0.062 0.000 2.591 98 V HA -0.160 3.960 4.120 0.000 0.000 0.249 98 V C 2.075 178.255 176.094 0.142 0.000 1.053 98 V CA 1.247 63.665 62.300 0.196 0.000 1.068 98 V CB -0.309 31.634 31.823 0.201 0.000 0.689 98 V HN 0.251 nan 8.190 nan 0.000 0.462 99 L N -0.262 120.930 121.223 -0.051 0.000 2.056 99 L HA -0.141 4.199 4.340 0.000 0.000 0.207 99 L C 2.743 179.528 176.870 -0.143 0.000 1.078 99 L CA 1.688 56.402 54.840 -0.210 0.000 0.749 99 L CB -0.454 41.196 42.059 -0.680 0.000 0.901 99 L HN 0.256 nan 8.230 nan 0.000 0.433 100 R N -0.653 119.771 120.500 -0.126 0.000 2.070 100 R HA -0.260 4.080 4.340 0.000 0.000 0.233 100 R C 2.429 178.715 176.300 -0.024 0.000 1.137 100 R CA 1.992 58.118 56.100 0.044 0.000 0.945 100 R CB -0.403 29.927 30.300 0.051 0.000 0.845 100 R HN 0.366 nan 8.270 nan 0.000 0.430 101 H N -0.391 118.550 119.070 -0.215 0.000 2.357 101 H HA -0.189 4.367 4.556 0.000 0.000 0.296 101 H C 1.844 176.913 175.328 -0.431 0.000 1.108 101 H CA 2.429 58.186 56.048 -0.486 0.000 1.273 101 H CB -0.131 29.016 29.762 -1.025 0.000 1.367 101 H HN 0.367 nan 8.280 nan 0.000 0.498 102 H N -1.181 117.785 119.070 -0.174 0.000 2.470 102 H HA -0.056 4.500 4.556 0.000 0.000 0.289 102 H C 2.106 177.385 175.328 -0.081 0.000 1.033 102 H CA 1.239 57.213 56.048 -0.123 0.000 1.331 102 H CB 0.240 30.016 29.762 0.024 0.000 1.414 102 H HN 0.440 nan 8.280 nan 0.000 0.545 103 Q N 1.504 121.362 119.800 0.096 0.000 2.020 103 Q HA -0.102 4.238 4.340 0.000 0.000 0.198 103 Q C 2.017 178.014 176.000 -0.004 0.000 0.974 103 Q CA 1.494 57.365 55.803 0.114 0.000 0.829 103 Q CB -0.017 28.879 28.738 0.263 0.000 0.894 103 Q HN 0.391 nan 8.270 nan 0.000 0.433 104 E N 0.156 120.314 120.200 -0.070 0.000 2.097 104 E HA -0.239 4.111 4.350 0.000 0.000 0.196 104 E C 1.834 178.322 176.600 -0.187 0.000 1.000 104 E CA 1.352 57.675 56.400 -0.128 0.000 0.804 104 E CB -0.118 29.480 29.700 -0.170 0.000 0.740 104 E HN 0.310 nan 8.360 nan 0.000 0.454 105 K N 0.787 121.003 120.400 -0.306 0.000 2.032 105 K HA -0.181 4.139 4.320 0.000 0.000 0.209 105 K C 2.098 178.614 176.600 -0.140 0.000 1.048 105 K CA 1.138 57.243 56.287 -0.303 0.000 0.927 105 K CB -0.122 32.109 32.500 -0.449 0.000 0.712 105 K HN 0.112 nan 8.250 nan 0.000 0.441 106 L N 1.129 122.307 121.223 -0.074 0.000 2.127 106 L HA -0.142 4.199 4.340 0.000 0.000 0.211 106 L C 0.599 177.455 176.870 -0.025 0.000 1.089 106 L CA 1.077 55.906 54.840 -0.019 0.000 0.757 106 L CB -0.273 41.802 42.059 0.025 0.000 0.899 106 L HN 0.206 nan 8.230 nan 0.000 0.434 107 E N 0.626 120.804 120.200 -0.038 0.000 1.842 107 E HA 0.431 4.781 4.350 0.000 0.000 0.278 107 E C -0.060 176.513 176.600 -0.045 0.000 1.171 107 E CA -0.006 56.374 56.400 -0.033 0.000 1.127 107 E CB 0.148 29.829 29.700 -0.033 0.000 1.100 107 E HN 0.380 nan 8.360 nan 0.000 0.456 148 V N 2.007 121.926 119.914 0.008 0.000 2.614 148 V HA 0.371 4.491 4.120 0.000 0.000 0.291 148 V C -1.951 174.159 176.094 0.028 0.000 1.049 148 V CA -0.986 61.323 62.300 0.015 0.000 1.038 148 V CB 0.422 32.250 31.823 0.008 0.000 0.980 148 V HN 0.777 nan 8.190 nan 0.000 0.481 149 P HA 0.215 nan 4.420 nan 0.000 0.271 149 P C -0.440 176.904 177.300 0.072 0.000 1.216 149 P CA -0.257 62.880 63.100 0.061 0.000 0.771 149 P CB 0.412 32.154 31.700 0.070 0.000 0.864 150 K N 1.951 122.403 120.400 0.087 0.000 2.276 150 K HA 0.259 4.579 4.320 0.000 0.000 0.285 150 K C -0.493 176.185 176.600 0.129 0.000 1.062 150 K CA -0.660 55.683 56.287 0.095 0.000 0.918 150 K CB 0.794 33.351 32.500 0.094 0.000 1.055 150 K HN 0.218 nan 8.250 nan 0.000 0.477 151 V N 5.224 125.240 119.914 0.170 0.000 2.508 151 V HA 0.079 4.199 4.120 0.000 0.000 0.281 151 V C 0.253 176.493 176.094 0.244 0.000 1.041 151 V CA 0.061 62.485 62.300 0.207 0.000 1.016 151 V CB 0.579 32.552 31.823 0.250 0.000 0.984 151 V HN 0.593 nan 8.190 nan 0.000 0.478 152 K N 4.125 124.623 120.400 0.165 0.000 2.316 152 K HA 0.518 4.838 4.320 0.000 0.000 0.251 152 K C -0.929 175.727 176.600 0.093 0.000 0.934 152 K CA -1.081 55.291 56.287 0.143 0.000 0.802 152 K CB 2.740 35.291 32.500 0.085 0.000 1.171 152 K HN 0.447 nan 8.250 nan 0.000 0.426 153 L N 3.011 124.287 121.223 0.089 0.000 2.360 153 L HA 0.285 4.625 4.340 0.000 0.000 0.276 153 L C -0.631 176.243 176.870 0.007 0.000 1.121 153 L CA -0.025 54.847 54.840 0.053 0.000 0.845 153 L CB 0.284 42.391 42.059 0.080 0.000 1.143 153 L HN 0.505 nan 8.230 nan 0.000 0.452 154 L N 6.582 127.781 121.223 -0.042 0.000 2.287 154 L HA 0.580 4.920 4.340 0.000 0.000 0.287 154 L C -0.564 176.247 176.870 -0.098 0.000 1.022 154 L CA -0.411 54.355 54.840 -0.124 0.000 0.814 154 L CB 1.024 42.901 42.059 -0.304 0.000 1.217 154 L HN 1.038 nan 8.230 nan 0.000 0.420 155 C N 1.824 121.064 119.300 -0.101 0.000 3.292 155 C HA 0.947 5.408 4.460 0.000 0.000 0.369 155 C C 0.232 175.154 174.990 -0.113 0.000 1.664 155 C CA -0.327 58.637 59.018 -0.089 0.000 1.204 155 C CB 1.090 28.777 27.740 -0.087 0.000 1.978 155 C HN 0.843 nan 8.230 nan 0.000 0.435 156 G N -0.819 107.911 108.800 -0.117 0.000 2.644 156 G HA2 0.655 4.615 3.960 0.000 0.000 0.307 156 G HA3 0.655 4.615 3.960 0.000 0.000 0.307 156 G C 0.820 175.611 174.900 -0.181 0.000 1.250 156 G CA -0.066 44.957 45.100 -0.130 0.000 0.996 156 G HN 1.810 nan 8.290 nan 0.000 0.489 157 A N -0.042 122.667 122.820 -0.186 0.000 1.927 157 A HA -0.148 4.172 4.320 0.000 0.000 0.220 157 A C 1.923 179.339 177.584 -0.281 0.000 1.185 157 A CA 2.625 54.520 52.037 -0.237 0.000 0.639 157 A CB -0.781 18.104 19.000 -0.192 0.000 0.820 157 A HN 0.673 nan 8.150 nan 0.000 0.451 158 D N -0.537 119.743 120.400 -0.201 0.000 2.205 158 D HA -0.218 4.422 4.640 0.000 0.000 0.190 158 D C 1.838 178.015 176.300 -0.206 0.000 1.002 158 D CA 1.810 55.708 54.000 -0.170 0.000 0.848 158 D CB -0.329 40.409 40.800 -0.103 0.000 0.975 158 D HN 0.380 nan 8.370 nan 0.000 0.449 159 L N -0.325 120.791 121.223 -0.179 0.000 2.042 159 L HA -0.162 4.178 4.340 0.000 0.000 0.210 159 L C 2.275 178.839 176.870 -0.510 0.000 1.076 159 L CA 1.077 55.820 54.840 -0.162 0.000 0.749 159 L CB -0.285 41.732 42.059 -0.070 0.000 0.893 159 L HN 0.177 nan 8.230 nan 0.000 0.432 160 L N 0.129 120.962 121.223 -0.651 0.000 1.989 160 L HA -0.252 4.088 4.340 0.000 0.000 0.211 160 L C 2.278 178.455 176.870 -1.154 0.000 1.071 160 L CA 1.991 56.212 54.840 -1.033 0.000 0.749 160 L CB -0.672 40.996 42.059 -0.651 0.000 0.890 160 L HN 0.311 nan 8.230 nan 0.000 0.431 161 E N -0.772 118.820 120.200 -1.013 0.000 2.409 161 E HA -0.132 4.219 4.350 0.000 0.000 0.198 161 E C 1.987 178.313 176.600 -0.456 0.000 1.024 161 E CA 0.893 56.571 56.400 -1.205 0.000 0.861 161 E CB -0.171 29.038 29.700 -0.819 0.000 0.788 161 E HN 0.721 nan 8.360 nan 0.000 0.521 162 S N -0.153 115.387 115.700 -0.266 0.000 2.607 162 S HA -0.005 4.466 4.470 0.000 0.000 0.224 162 S C 1.536 176.311 174.600 0.291 0.000 0.969 162 S CA 0.061 58.315 58.200 0.089 0.000 0.927 162 S CB -0.499 62.847 63.200 0.243 0.000 0.772 162 S HN 0.277 nan 8.310 nan 0.000 0.533 163 F N 1.373 121.258 119.950 -0.108 0.000 2.365 163 F HA 0.042 4.569 4.527 0.000 0.000 0.300 163 F C 2.574 178.456 175.800 0.137 0.000 1.090 163 F CA 0.401 58.284 58.000 -0.195 0.000 1.408 163 F CB -0.053 38.861 39.000 -0.142 0.000 1.060 163 F HN 0.423 nan 8.300 nan 0.000 0.534 164 A N -0.148 122.933 122.820 0.434 0.000 2.275 164 A HA 0.184 4.504 4.320 0.000 0.000 0.212 164 A C 0.606 178.334 177.584 0.240 0.000 1.201 164 A CA 0.065 52.305 52.037 0.339 0.000 0.843 164 A CB -0.464 18.782 19.000 0.411 0.000 0.873 164 A HN -0.007 nan 8.150 nan 0.000 0.492 165 V N 2.108 122.174 119.914 0.253 0.000 2.470 165 V HA 0.154 4.274 4.120 0.000 0.000 0.276 165 V C -2.291 173.911 176.094 0.181 0.000 1.040 165 V CA -1.437 60.977 62.300 0.189 0.000 1.008 165 V CB 0.678 32.606 31.823 0.176 0.000 0.990 165 V HN 0.225 nan 8.190 nan 0.000 0.477 166 P HA 0.018 nan 4.420 nan 0.000 0.260 166 P C 0.488 177.845 177.300 0.094 0.000 1.172 166 P CA 0.636 63.796 63.100 0.099 0.000 0.760 166 P CB 0.060 31.800 31.700 0.067 0.000 0.773 167 N N 0.264 119.025 118.700 0.102 0.000 2.863 167 N HA -0.203 4.537 4.740 0.000 0.000 0.245 167 N C 0.602 176.167 175.510 0.091 0.000 1.001 167 N CA 0.581 53.682 53.050 0.085 0.000 0.901 167 N CB -1.406 37.108 38.487 0.045 0.000 1.124 167 N HN 0.297 nan 8.380 nan 0.000 0.582 168 L N -1.118 120.197 121.223 0.153 0.000 2.095 168 L HA 0.160 4.500 4.340 0.000 0.000 0.204 168 L C 0.243 177.165 176.870 0.087 0.000 1.080 168 L CA 1.558 56.468 54.840 0.117 0.000 0.759 168 L CB 0.051 42.252 42.059 0.236 0.000 0.914 168 L HN 0.263 nan 8.230 nan 0.000 0.439 169 W N 0.128 121.504 121.300 0.127 0.000 2.736 169 W HA 0.446 5.106 4.660 0.001 0.000 0.335 169 W C -0.056 176.494 176.519 0.052 0.000 1.059 169 W CA -0.939 56.474 57.345 0.113 0.000 1.226 169 W CB 0.750 30.258 29.460 0.080 0.000 1.416 169 W HN -0.331 nan 8.180 nan 0.000 0.505 170 K N 1.164 121.721 120.400 0.262 0.000 2.451 170 K HA 0.020 4.340 4.320 0.000 0.000 0.280 170 K C 1.377 178.043 176.600 0.110 0.000 1.020 170 K CA 0.371 56.749 56.287 0.152 0.000 1.008 170 K CB 0.920 33.490 32.500 0.117 0.000 0.917 170 K HN 0.605 nan 8.250 nan 0.000 0.478 171 S N 2.555 118.297 115.700 0.069 0.000 2.440 171 S HA -0.163 4.307 4.470 0.000 0.000 0.238 171 S C 0.977 175.572 174.600 -0.009 0.000 1.010 171 S CA 1.350 59.562 58.200 0.019 0.000 0.972 171 S CB -0.103 63.111 63.200 0.023 0.000 0.774 171 S HN 0.644 nan 8.310 nan 0.000 0.501 172 E N 1.161 121.370 120.200 0.016 0.000 2.276 172 E HA 0.118 4.468 4.350 0.000 0.000 0.193 172 E C 1.383 177.985 176.600 0.003 0.000 0.983 172 E CA 0.691 57.096 56.400 0.007 0.000 0.861 172 E CB -0.346 29.368 29.700 0.023 0.000 0.817 172 E HN 0.404 nan 8.360 nan 0.000 0.485 173 D N 0.781 121.199 120.400 0.031 0.000 2.144 173 D HA -0.085 4.556 4.640 0.000 0.000 0.199 173 D C 1.771 178.055 176.300 -0.025 0.000 0.984 173 D CA 0.787 54.819 54.000 0.054 0.000 0.834 173 D CB -0.038 40.850 40.800 0.147 0.000 0.955 173 D HN 0.189 nan 8.370 nan 0.000 0.465 174 I N 0.614 121.092 120.570 -0.152 0.000 2.142 174 I HA -0.246 3.925 4.170 0.000 0.000 0.240 174 I C 2.185 178.151 176.117 -0.253 0.000 1.078 174 I CA 1.135 62.177 61.300 -0.430 0.000 1.343 174 I CB -0.508 37.126 38.000 -0.609 0.000 1.046 174 I HN 0.001 nan 8.210 nan 0.000 0.405 175 T N 0.190 114.649 114.554 -0.158 0.000 2.684 175 T HA -0.249 4.102 4.350 0.000 0.000 0.267 175 T C 1.866 176.468 174.700 -0.164 0.000 1.036 175 T CA 1.420 63.432 62.100 -0.147 0.000 1.148 175 T CB -0.347 68.478 68.868 -0.071 0.000 0.863 175 T HN 0.399 nan 8.240 nan 0.000 0.436 176 Q N 0.039 119.801 119.800 -0.064 0.000 2.167 176 Q HA 0.056 4.396 4.340 0.000 0.000 0.202 176 Q C 2.339 178.397 176.000 0.098 0.000 0.970 176 Q CA 0.903 56.713 55.803 0.011 0.000 0.855 176 Q CB -0.315 28.471 28.738 0.079 0.000 0.911 176 Q HN 0.531 nan 8.270 nan 0.000 0.438 177 I N 0.258 120.863 120.570 0.058 0.000 2.163 177 I HA -0.240 3.930 4.170 0.000 0.000 0.240 177 I C 2.370 178.555 176.117 0.112 0.000 1.081 177 I CA 1.209 62.583 61.300 0.124 0.000 1.353 177 I CB -0.428 37.603 38.000 0.051 0.000 1.054 177 I HN 0.155 nan 8.210 nan 0.000 0.407 178 V N -0.959 118.950 119.914 -0.009 0.000 2.515 178 V HA -0.100 4.020 4.120 0.000 0.000 0.250 178 V C 2.348 178.376 176.094 -0.110 0.000 1.058 178 V CA 1.584 63.873 62.300 -0.019 0.000 1.064 178 V CB -1.105 30.712 31.823 -0.010 0.000 0.675 178 V HN 0.330 nan 8.190 nan 0.000 0.461 179 A N 1.094 123.734 122.820 -0.300 0.000 1.887 179 A HA 0.047 4.367 4.320 0.000 0.000 0.212 179 A C 1.958 179.482 177.584 -0.101 0.000 1.198 179 A CA 1.297 53.147 52.037 -0.312 0.000 0.628 179 A CB -0.542 18.135 19.000 -0.539 0.000 0.847 179 A HN 0.585 nan 8.150 nan 0.000 0.449 180 N N -1.922 116.727 118.700 -0.084 0.000 2.353 180 N HA 0.103 4.843 4.740 0.000 0.000 0.185 180 N C 0.517 175.748 175.510 -0.464 0.000 1.098 180 N CA 0.842 53.756 53.050 -0.227 0.000 0.872 180 N CB 0.026 38.357 38.487 -0.259 0.000 0.970 180 N HN 0.651 nan 8.380 nan 0.000 0.467 181 Y N -0.315 119.993 120.300 0.013 0.000 2.846 181 Y HA 0.429 4.979 4.550 0.000 0.000 0.258 181 Y C 1.266 177.198 175.900 0.053 0.000 1.077 181 Y CA 0.405 58.529 58.100 0.039 0.000 1.270 181 Y CB 0.431 38.919 38.460 0.046 0.000 1.476 181 Y HN 0.001 nan 8.280 nan 0.000 0.460 182 G N 0.917 109.841 108.800 0.207 0.000 2.640 182 G HA2 0.061 4.021 3.960 0.000 0.000 0.686 182 G HA3 0.061 4.021 3.960 0.000 0.000 0.686 182 G C -1.925 173.057 174.900 0.137 0.000 1.229 182 G CA -0.686 44.503 45.100 0.148 0.000 0.796 182 G HN 0.258 nan 8.290 nan 0.000 0.654 183 L N 1.560 122.845 121.223 0.102 0.000 2.438 183 L HA 0.795 5.135 4.340 0.000 0.000 0.270 183 L C -0.285 176.612 176.870 0.044 0.000 0.972 183 L CA -1.082 53.799 54.840 0.068 0.000 0.831 183 L CB 1.459 43.559 42.059 0.068 0.000 1.273 183 L HN 0.561 nan 8.230 nan 0.000 0.405 184 I N 4.947 125.522 120.570 0.009 0.000 2.359 184 I HA 0.246 4.416 4.170 0.000 0.000 0.284 184 I C -0.546 175.514 176.117 -0.095 0.000 1.018 184 I CA -0.416 60.865 61.300 -0.031 0.000 1.173 184 I CB 1.355 39.324 38.000 -0.051 0.000 1.326 184 I HN 0.539 nan 8.210 nan 0.000 0.462 185 C N 8.113 127.342 119.300 -0.119 0.000 2.239 185 C HA 0.544 5.005 4.460 0.000 0.000 0.325 185 C C 0.299 175.185 174.990 -0.173 0.000 1.231 185 C CA -0.309 58.621 59.018 -0.147 0.000 1.652 185 C CB -0.039 27.613 27.740 -0.147 0.000 2.284 185 C HN 0.551 nan 8.230 nan 0.000 0.499 186 V N 6.507 126.324 119.914 -0.163 0.000 2.498 186 V HA 0.688 4.808 4.120 0.000 0.000 0.279 186 V C 0.555 176.551 176.094 -0.163 0.000 1.048 186 V CA 0.334 62.535 62.300 -0.165 0.000 0.967 186 V CB 1.494 33.242 31.823 -0.125 0.000 0.988 186 V HN 0.987 nan 8.190 nan 0.000 0.473 187 T N 4.085 118.524 114.554 -0.191 0.000 2.957 187 T HA 0.351 4.701 4.350 0.000 0.000 0.336 187 T C 0.551 175.108 174.700 -0.237 0.000 1.462 187 T CA -0.636 61.352 62.100 -0.186 0.000 1.073 187 T CB 1.483 70.248 68.868 -0.172 0.000 1.319 187 T HN 0.618 nan 8.240 nan 0.000 0.485 188 R N 1.629 122.008 120.500 -0.202 0.000 2.119 188 R HA 0.299 4.639 4.340 0.000 0.000 0.222 188 R C 1.091 177.259 176.300 -0.221 0.000 1.088 188 R CA 0.931 56.893 56.100 -0.229 0.000 0.984 188 R CB 0.067 30.284 30.300 -0.140 0.000 0.884 188 R HN 0.527 nan 8.270 nan 0.000 0.447 189 A N 0.967 123.692 122.820 -0.158 0.000 2.880 189 A HA 0.386 4.706 4.320 0.000 0.000 0.328 189 A C 1.057 178.571 177.584 -0.116 0.000 1.440 189 A CA -0.338 51.631 52.037 -0.113 0.000 1.068 189 A CB 0.333 19.288 19.000 -0.075 0.000 1.163 189 A HN 0.345 nan 8.150 nan 0.000 0.510 190 G N 0.848 109.560 108.800 -0.147 0.000 2.402 190 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 190 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 190 G C 1.369 176.246 174.900 -0.038 0.000 1.162 190 G CA 0.887 45.916 45.100 -0.118 0.000 0.777 190 G HN 0.688 nan 8.290 nan 0.000 0.539 191 N N 0.540 119.232 118.700 -0.012 0.000 2.149 191 N HA -0.131 4.609 4.740 0.000 0.000 0.188 191 N C 1.498 177.035 175.510 0.045 0.000 1.019 191 N CA 1.293 54.359 53.050 0.026 0.000 0.857 191 N CB -0.023 38.483 38.487 0.031 0.000 0.997 191 N HN 0.165 nan 8.380 nan 0.000 0.426 192 D N 0.692 121.108 120.400 0.026 0.000 2.097 192 D HA -0.081 4.559 4.640 0.000 0.000 0.197 192 D C 1.872 178.221 176.300 0.080 0.000 0.984 192 D CA 0.903 54.932 54.000 0.048 0.000 0.826 192 D CB -0.453 40.351 40.800 0.006 0.000 0.973 192 D HN 0.284 nan 8.370 nan 0.000 0.460 193 A N 1.048 123.883 122.820 0.025 0.000 1.877 193 A HA -0.228 4.092 4.320 0.000 0.000 0.216 193 A C 2.121 179.788 177.584 0.140 0.000 1.186 193 A CA 1.434 53.491 52.037 0.033 0.000 0.620 193 A CB -0.586 18.383 19.000 -0.051 0.000 0.822 193 A HN 0.198 nan 8.150 nan 0.000 0.443 194 Q N -0.712 119.155 119.800 0.112 0.000 2.119 194 Q HA -0.166 4.174 4.340 0.000 0.000 0.201 194 Q C 2.132 178.269 176.000 0.228 0.000 0.972 194 Q CA 1.498 57.392 55.803 0.153 0.000 0.847 194 Q CB -0.227 28.579 28.738 0.113 0.000 0.903 194 Q HN 0.720 nan 8.270 nan 0.000 0.433 195 K N 0.311 120.835 120.400 0.207 0.000 2.211 195 K HA -0.138 4.182 4.320 0.000 0.000 0.203 195 K C 1.813 178.581 176.600 0.280 0.000 1.050 195 K CA 0.641 57.082 56.287 0.257 0.000 0.945 195 K CB -0.053 32.558 32.500 0.185 0.000 0.732 195 K HN 0.072 nan 8.250 nan 0.000 0.451 196 F N 1.423 121.438 119.950 0.107 0.000 2.206 196 F HA -0.071 4.457 4.527 0.000 0.000 0.298 196 F C 1.670 177.526 175.800 0.092 0.000 1.090 196 F CA 1.067 59.108 58.000 0.069 0.000 1.323 196 F CB 0.059 39.068 39.000 0.015 0.000 1.028 196 F HN -0.065 nan 8.300 nan 0.000 0.492 197 I N -0.820 119.884 120.570 0.223 0.000 2.233 197 I HA -0.296 3.874 4.170 0.000 0.000 0.243 197 I C 2.274 178.520 176.117 0.214 0.000 1.093 197 I CA 1.460 62.873 61.300 0.188 0.000 1.380 197 I CB -0.855 37.284 38.000 0.232 0.000 1.067 197 I HN 0.203 nan 8.210 nan 0.000 0.413 198 Y N 2.053 122.472 120.300 0.199 0.000 2.315 198 Y HA -0.229 4.322 4.550 0.001 0.000 0.288 198 Y C 2.125 177.994 175.900 -0.050 0.000 1.154 198 Y CA 1.551 59.742 58.100 0.151 0.000 1.229 198 Y CB -0.355 38.152 38.460 0.078 0.000 0.980 198 Y HN 0.210 nan 8.280 nan 0.000 0.540 199 E N -0.500 119.469 120.200 -0.384 0.000 2.442 199 E HA 0.015 4.365 4.350 0.000 0.000 0.195 199 E C 0.200 176.559 176.600 -0.402 0.000 1.030 199 E CA 0.290 56.380 56.400 -0.515 0.000 0.869 199 E CB 0.196 29.706 29.700 -0.316 0.000 0.857 199 E HN 0.146 nan 8.360 nan 0.000 0.505 200 S N 0.605 116.116 115.700 -0.315 0.000 2.438 200 S HA 0.077 4.547 4.470 0.000 0.000 0.316 200 S C 0.173 174.735 174.600 -0.064 0.000 1.084 200 S CA -0.765 57.306 58.200 -0.214 0.000 1.107 200 S CB 0.974 64.030 63.200 -0.240 0.000 0.981 200 S HN -0.034 nan 8.310 nan 0.000 0.466 201 D N 3.506 123.870 120.400 -0.060 0.000 2.104 201 D HA -0.124 4.516 4.640 0.000 0.000 0.194 201 D C 2.053 178.416 176.300 0.105 0.000 0.994 201 D CA 1.279 55.292 54.000 0.021 0.000 0.830 201 D CB -0.208 40.583 40.800 -0.015 0.000 0.959 201 D HN 0.446 nan 8.370 nan 0.000 0.452 202 V N 0.773 120.734 119.914 0.078 0.000 2.295 202 V HA -0.221 3.899 4.120 0.000 0.000 0.246 202 V C 2.613 178.827 176.094 0.200 0.000 1.049 202 V CA 1.237 63.622 62.300 0.142 0.000 1.024 202 V CB -0.622 31.256 31.823 0.091 0.000 0.648 202 V HN 0.202 nan 8.190 nan 0.000 0.447 203 L N -0.888 120.421 121.223 0.142 0.000 2.027 203 L HA -0.174 4.166 4.340 0.000 0.000 0.206 203 L C 2.512 179.472 176.870 0.150 0.000 1.074 203 L CA 2.090 57.026 54.840 0.159 0.000 0.745 203 L CB -0.656 41.490 42.059 0.145 0.000 0.898 203 L HN 0.573 nan 8.230 nan 0.000 0.433 204 W N 2.233 123.529 121.300 -0.007 0.000 2.342 204 W HA -0.272 4.388 4.660 -0.000 0.000 0.297 204 W C 2.394 178.894 176.519 -0.030 0.000 1.213 204 W CA 1.995 59.334 57.345 -0.010 0.000 1.251 204 W CB -0.092 29.345 29.460 -0.037 0.000 1.136 204 W HN 0.201 nan 8.180 nan 0.000 0.526 205 K N -0.293 120.126 120.400 0.031 0.000 2.057 205 K HA -0.212 4.108 4.320 0.000 0.000 0.207 205 K C 1.367 177.714 176.600 -0.421 0.000 1.049 205 K CA 1.578 57.752 56.287 -0.189 0.000 0.931 205 K CB -0.706 31.690 32.500 -0.173 0.000 0.714 205 K HN 0.131 nan 8.250 nan 0.000 0.440 206 H N 0.306 119.328 119.070 -0.079 0.000 2.568 206 H HA 0.054 4.610 4.556 0.001 0.000 0.302 206 H C 1.386 176.633 175.328 -0.135 0.000 1.065 206 H CA 0.121 56.119 56.048 -0.084 0.000 1.140 206 H CB 0.339 30.084 29.762 -0.030 0.000 1.474 206 H HN 0.337 nan 8.280 nan 0.000 0.545 207 R N 1.319 121.701 120.500 -0.196 0.000 2.154 207 R HA -0.155 4.185 4.340 0.000 0.000 0.248 207 R C 1.727 177.887 176.300 -0.234 0.000 1.155 207 R CA 1.938 57.884 56.100 -0.257 0.000 0.979 207 R CB -0.173 29.802 30.300 -0.542 0.000 0.869 207 R HN 0.195 nan 8.270 nan 0.000 0.452 208 S N -1.221 114.361 115.700 -0.197 0.000 2.603 208 S HA -0.043 4.428 4.470 0.000 0.000 0.229 208 S C 1.231 175.745 174.600 -0.143 0.000 0.972 208 S CA 0.869 58.980 58.200 -0.148 0.000 0.935 208 S CB -0.246 62.909 63.200 -0.075 0.000 0.769 208 S HN 0.610 nan 8.310 nan 0.000 0.536 209 N N -0.041 118.586 118.700 -0.121 0.000 2.184 209 N HA 0.350 5.090 4.740 0.000 0.000 0.206 209 N C -0.822 174.604 175.510 -0.140 0.000 1.151 209 N CA -0.085 52.934 53.050 -0.052 0.000 0.878 209 N CB 0.437 38.962 38.487 0.063 0.000 1.014 209 N HN 0.365 nan 8.380 nan 0.000 0.512 210 I N 1.773 122.185 120.570 -0.264 0.000 2.382 210 I HA 0.202 4.372 4.170 0.000 0.000 0.285 210 I C -0.690 175.225 176.117 -0.337 0.000 1.007 210 I CA -0.611 60.577 61.300 -0.187 0.000 1.142 210 I CB 1.070 39.035 38.000 -0.058 0.000 1.289 210 I HN 0.051 nan 8.210 nan 0.000 0.453 211 H N 6.225 125.278 119.070 -0.029 0.000 2.623 211 H HA 0.292 4.848 4.556 0.000 0.000 0.299 211 H C -0.487 174.710 175.328 -0.217 0.000 1.052 211 H CA -0.590 55.411 56.048 -0.078 0.000 1.231 211 H CB 1.740 31.488 29.762 -0.022 0.000 1.389 211 H HN 0.211 nan 8.280 nan 0.000 0.469 212 V N 5.126 124.976 119.914 -0.106 0.000 2.427 212 V HA 0.020 4.140 4.120 0.000 0.000 0.268 212 V C 0.479 176.396 176.094 -0.294 0.000 1.046 212 V CA -0.359 61.846 62.300 -0.159 0.000 0.970 212 V CB 0.986 32.760 31.823 -0.082 0.000 1.001 212 V HN 0.423 nan 8.190 nan 0.000 0.476 213 V N 5.982 125.680 119.914 -0.360 0.000 2.347 213 V HA 0.351 4.471 4.120 0.000 0.000 0.280 213 V C 0.243 176.165 176.094 -0.287 0.000 1.021 213 V CA -0.993 61.050 62.300 -0.429 0.000 0.847 213 V CB 1.429 32.976 31.823 -0.461 0.000 0.990 213 V HN 0.809 nan 8.190 nan 0.000 0.444 214 N N 3.797 122.336 118.700 -0.268 0.000 2.497 214 N HA 0.099 4.839 4.740 0.000 0.000 0.268 214 N C -0.016 175.177 175.510 -0.530 0.000 1.171 214 N CA 0.053 52.804 53.050 -0.499 0.000 0.948 214 N CB 1.389 39.446 38.487 -0.717 0.000 1.069 214 N HN 0.768 nan 8.380 nan 0.000 0.460 215 E N 2.257 122.138 120.200 -0.533 0.000 2.042 215 E HA 0.098 4.449 4.350 0.000 0.000 0.260 215 E C -0.015 176.369 176.600 -0.360 0.000 0.975 215 E CA -0.513 55.702 56.400 -0.309 0.000 0.799 215 E CB 0.255 29.839 29.700 -0.193 0.000 1.131 215 E HN 0.571 nan 8.360 nan 0.000 0.423 216 W N 3.471 124.777 121.300 0.011 0.000 2.518 216 W HA 0.108 4.768 4.660 0.000 0.000 0.273 216 W C 0.773 177.298 176.519 0.010 0.000 1.247 216 W CA -0.210 57.142 57.345 0.011 0.000 1.288 216 W CB 0.368 29.838 29.460 0.017 0.000 1.107 216 W HN 0.448 nan 8.180 nan 0.000 0.586 217 I N 1.978 122.660 120.570 0.185 0.000 2.191 217 I HA 0.186 4.356 4.170 0.000 0.000 0.289 217 I C 0.729 176.881 176.117 0.057 0.000 1.141 217 I CA -0.751 60.620 61.300 0.118 0.000 1.430 217 I CB -0.563 37.497 38.000 0.101 0.000 1.497 217 I HN -0.171 nan 8.210 nan 0.000 0.636 218 A N 3.825 126.674 122.820 0.048 0.000 2.569 218 A HA -0.029 4.291 4.320 0.000 0.000 0.288 218 A C 0.359 177.945 177.584 0.003 0.000 1.326 218 A CA 0.486 52.527 52.037 0.007 0.000 0.978 218 A CB -0.610 18.398 19.000 0.012 0.000 1.054 218 A HN 0.665 nan 8.150 nan 0.000 0.558 219 N N 2.493 121.188 118.700 -0.009 0.000 2.727 219 N HA 0.093 4.833 4.740 0.000 0.000 0.252 219 N C -0.906 174.585 175.510 -0.033 0.000 1.283 219 N CA -0.561 52.482 53.050 -0.011 0.000 0.782 219 N CB 0.938 39.425 38.487 0.002 0.000 1.199 219 N HN 0.632 nan 8.380 nan 0.000 0.520 220 D N 3.192 123.569 120.400 -0.039 0.000 2.545 220 D HA -0.008 4.633 4.640 0.000 0.000 0.227 220 D C -0.098 176.164 176.300 -0.063 0.000 1.150 220 D CA -0.164 53.802 54.000 -0.057 0.000 1.046 220 D CB 0.022 40.790 40.800 -0.052 0.000 1.098 220 D HN 0.465 nan 8.370 nan 0.000 0.502 221 I N 2.351 122.872 120.570 -0.081 0.000 2.270 221 I HA -0.060 4.110 4.170 0.000 0.000 0.300 221 I C 1.189 177.237 176.117 -0.116 0.000 1.186 221 I CA -0.382 60.869 61.300 -0.082 0.000 1.431 221 I CB -0.156 37.799 38.000 -0.075 0.000 1.485 221 I HN 0.247 nan 8.210 nan 0.000 0.650 222 S N 2.768 118.419 115.700 -0.082 0.000 2.572 222 S HA 0.131 4.602 4.470 0.000 0.000 0.279 222 S C 1.265 175.838 174.600 -0.046 0.000 1.341 222 S CA -0.553 57.608 58.200 -0.065 0.000 1.043 222 S CB 1.545 64.718 63.200 -0.045 0.000 0.887 222 S HN 0.515 nan 8.310 nan 0.000 0.516 223 S N 2.575 118.277 115.700 0.003 0.000 2.382 223 S HA -0.101 4.369 4.470 0.000 0.000 0.228 223 S C 1.959 176.509 174.600 -0.083 0.000 1.027 223 S CA 1.736 59.926 58.200 -0.015 0.000 0.991 223 S CB -0.903 62.317 63.200 0.033 0.000 0.823 223 S HN 0.904 nan 8.310 nan 0.000 0.469 224 T N 2.092 116.613 114.554 -0.054 0.000 2.720 224 T HA -0.109 4.242 4.350 0.000 0.000 0.268 224 T C 1.704 176.366 174.700 -0.064 0.000 1.037 224 T CA 1.270 63.337 62.100 -0.056 0.000 1.144 224 T CB -0.199 68.647 68.868 -0.036 0.000 0.864 224 T HN 0.410 nan 8.240 nan 0.000 0.444 225 K N 0.105 120.470 120.400 -0.058 0.000 2.296 225 K HA 0.126 4.446 4.320 0.000 0.000 0.200 225 K C 2.030 178.589 176.600 -0.069 0.000 1.048 225 K CA 0.417 56.672 56.287 -0.053 0.000 0.966 225 K CB 0.011 32.486 32.500 -0.041 0.000 0.754 225 K HN 0.238 nan 8.250 nan 0.000 0.466 226 I N 1.193 121.705 120.570 -0.096 0.000 2.286 226 I HA -0.186 3.985 4.170 0.000 0.000 0.245 226 I C 2.076 178.087 176.117 -0.176 0.000 1.104 226 I CA 1.357 62.584 61.300 -0.123 0.000 1.397 226 I CB -0.744 37.172 38.000 -0.140 0.000 1.072 226 I HN 0.158 nan 8.210 nan 0.000 0.417 227 R N 0.396 120.751 120.500 -0.241 0.000 2.073 227 R HA -0.182 4.158 4.340 0.000 0.000 0.234 227 R C 2.364 178.613 176.300 -0.084 0.000 1.134 227 R CA 1.428 57.374 56.100 -0.256 0.000 0.952 227 R CB -0.448 29.710 30.300 -0.238 0.000 0.850 227 R HN 0.289 nan 8.270 nan 0.000 0.433 228 R N 1.096 121.559 120.500 -0.061 0.000 2.083 228 R HA -0.149 4.191 4.340 0.000 0.000 0.237 228 R C 2.224 178.511 176.300 -0.022 0.000 1.137 228 R CA 1.785 57.868 56.100 -0.028 0.000 0.951 228 R CB -0.395 29.889 30.300 -0.027 0.000 0.851 228 R HN 0.226 nan 8.270 nan 0.000 0.434 229 A N 0.866 123.667 122.820 -0.032 0.000 1.940 229 A HA -0.143 4.177 4.320 0.000 0.000 0.219 229 A C 2.228 179.805 177.584 -0.012 0.000 1.176 229 A CA 1.540 53.564 52.037 -0.021 0.000 0.631 229 A CB -0.574 18.410 19.000 -0.026 0.000 0.814 229 A HN 0.401 nan 8.150 nan 0.000 0.446 230 L N -1.301 119.914 121.223 -0.014 0.000 2.093 230 L HA -0.131 4.209 4.340 0.000 0.000 0.208 230 L C 2.811 179.699 176.870 0.031 0.000 1.085 230 L CA 1.134 55.984 54.840 0.016 0.000 0.755 230 L CB -0.398 41.687 42.059 0.044 0.000 0.904 230 L HN 0.327 nan 8.230 nan 0.000 0.435 231 R N 0.089 120.607 120.500 0.030 0.000 2.120 231 R HA -0.106 4.235 4.340 0.000 0.000 0.234 231 R C 1.878 178.187 176.300 0.016 0.000 1.123 231 R CA 1.055 57.174 56.100 0.031 0.000 0.975 231 R CB -0.165 30.152 30.300 0.029 0.000 0.866 231 R HN 0.373 nan 8.270 nan 0.000 0.446 232 R N -0.346 120.159 120.500 0.008 0.000 2.334 232 R HA 0.112 4.452 4.340 0.000 0.000 0.220 232 R C 0.774 177.076 176.300 0.003 0.000 0.917 232 R CA 0.461 56.563 56.100 0.004 0.000 1.073 232 R CB 0.611 30.912 30.300 0.001 0.000 1.056 232 R HN 0.297 nan 8.270 nan 0.000 0.506 233 G N 1.656 110.459 108.800 0.005 0.000 2.198 233 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 233 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 233 G C -0.062 174.838 174.900 0.000 0.000 1.025 233 G CA 0.119 45.221 45.100 0.003 0.000 0.769 233 G HN 0.368 nan 8.290 nan 0.000 0.507 234 Q N -0.189 119.610 119.800 -0.001 0.000 2.317 234 Q HA 0.526 4.866 4.340 0.000 0.000 0.229 234 Q C 0.648 176.645 176.000 -0.005 0.000 0.984 234 Q CA 0.048 55.850 55.803 -0.001 0.000 0.911 234 Q CB 1.216 29.953 28.738 -0.001 0.000 1.217 234 Q HN 0.312 nan 8.270 nan 0.000 0.501 235 S N 0.799 116.497 115.700 -0.004 0.000 2.548 235 S HA 0.209 4.679 4.470 0.000 0.000 0.277 235 S C 0.603 175.192 174.600 -0.017 0.000 1.315 235 S CA -0.506 57.685 58.200 -0.015 0.000 1.050 235 S CB 0.100 63.295 63.200 -0.008 0.000 0.918 235 S HN 0.594 nan 8.310 nan 0.000 0.497 236 I N 1.239 121.788 120.570 -0.036 0.000 4.081 236 I HA 0.487 4.657 4.170 0.000 0.000 0.333 236 I C 0.527 176.605 176.117 -0.066 0.000 1.413 236 I CA -0.812 60.468 61.300 -0.033 0.000 1.110 236 I CB 0.004 37.985 38.000 -0.031 0.000 1.082 236 I HN 0.381 nan 8.210 nan 0.000 0.402 237 R N 1.646 122.060 120.500 -0.143 0.000 2.583 237 R HA -0.046 4.294 4.340 0.000 0.000 0.274 237 R C -0.283 175.814 176.300 -0.339 0.000 0.998 237 R CA 1.032 56.910 56.100 -0.371 0.000 1.081 237 R CB -0.430 29.522 30.300 -0.580 0.000 0.940 237 R HN 0.430 nan 8.270 nan 0.000 0.413 238 Y N 0.966 121.274 120.300 0.014 0.000 4.879 238 Y HA -0.302 4.248 4.550 0.000 0.000 0.247 238 Y C 0.566 176.470 175.900 0.007 0.000 0.985 238 Y CA 0.585 58.691 58.100 0.011 0.000 2.000 238 Y CB -1.666 36.800 38.460 0.010 0.000 1.519 238 Y HN 0.526 nan 8.280 nan 0.000 0.613 239 L N -0.736 120.530 121.223 0.073 0.000 2.672 239 L HA 0.311 4.651 4.340 0.000 0.000 0.236 239 L C 0.741 177.624 176.870 0.023 0.000 1.092 239 L CA 0.484 55.350 54.840 0.045 0.000 0.887 239 L CB 0.961 43.031 42.059 0.018 0.000 1.168 239 L HN 0.119 nan 8.230 nan 0.000 0.502 240 V N -4.694 115.231 119.914 0.017 0.000 3.130 240 V HA 0.647 4.767 4.120 0.000 0.000 0.310 240 V C -2.881 173.225 176.094 0.019 0.000 1.158 240 V CA -2.419 59.894 62.300 0.022 0.000 1.029 240 V CB 1.629 33.466 31.823 0.024 0.000 1.057 240 V HN -0.176 nan 8.190 nan 0.000 0.436 241 P HA 0.277 nan 4.420 nan 0.000 0.271 241 P C -0.048 177.257 177.300 0.009 0.000 1.216 241 P CA 0.053 63.165 63.100 0.020 0.000 0.776 241 P CB 0.479 32.186 31.700 0.012 0.000 0.881 242 D N 1.963 122.364 120.400 0.001 0.000 2.191 242 D HA -0.186 4.454 4.640 0.000 0.000 0.195 242 D C 1.796 178.106 176.300 0.017 0.000 1.003 242 D CA 1.510 55.503 54.000 -0.013 0.000 0.867 242 D CB -0.369 40.426 40.800 -0.007 0.000 0.926 242 D HN 0.376 nan 8.370 nan 0.000 0.450 243 L N 0.357 121.597 121.223 0.028 0.000 2.083 243 L HA -0.143 4.197 4.340 0.000 0.000 0.209 243 L C 2.585 179.506 176.870 0.086 0.000 1.083 243 L CA 0.588 55.459 54.840 0.051 0.000 0.752 243 L CB -0.298 41.779 42.059 0.029 0.000 0.899 243 L HN -0.038 nan 8.230 nan 0.000 0.433 244 V N -0.701 119.248 119.914 0.059 0.000 2.358 244 V HA -0.262 3.858 4.120 0.000 0.000 0.246 244 V C 2.450 178.625 176.094 0.136 0.000 1.047 244 V CA 1.567 63.919 62.300 0.087 0.000 1.035 244 V CB -0.568 31.286 31.823 0.051 0.000 0.658 244 V HN 0.499 nan 8.190 nan 0.000 0.452 245 Q N 0.652 120.496 119.800 0.073 0.000 1.975 245 Q HA -0.282 4.059 4.340 0.000 0.000 0.205 245 Q C 2.257 178.300 176.000 0.073 0.000 0.990 245 Q CA 2.419 58.251 55.803 0.049 0.000 0.845 245 Q CB -0.241 28.485 28.738 -0.019 0.000 0.913 245 Q HN 0.733 nan 8.270 nan 0.000 0.420 246 E N -0.610 119.629 120.200 0.065 0.000 2.114 246 E HA -0.242 4.108 4.350 0.000 0.000 0.199 246 E C 1.882 178.551 176.600 0.115 0.000 1.008 246 E CA 1.736 58.176 56.400 0.067 0.000 0.810 246 E CB -0.400 29.337 29.700 0.061 0.000 0.739 246 E HN 0.427 nan 8.360 nan 0.000 0.456 247 Y N 1.050 121.387 120.300 0.062 0.000 2.097 247 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 247 Y C 1.984 177.965 175.900 0.135 0.000 1.152 247 Y CA 1.683 59.856 58.100 0.121 0.000 1.136 247 Y CB -0.158 38.351 38.460 0.082 0.000 0.975 247 Y HN -0.028 nan 8.280 nan 0.000 0.498 248 I N 0.109 120.822 120.570 0.237 0.000 2.208 248 I HA -0.308 3.862 4.170 0.000 0.000 0.245 248 I C 2.249 178.373 176.117 0.012 0.000 1.097 248 I CA 1.504 62.883 61.300 0.132 0.000 1.363 248 I CB -0.432 37.689 38.000 0.202 0.000 1.051 248 I HN 0.311 nan 8.210 nan 0.000 0.413 249 E N 0.924 121.129 120.200 0.009 0.000 2.047 249 E HA -0.252 4.098 4.350 0.000 0.000 0.191 249 E C 2.042 178.584 176.600 -0.095 0.000 0.987 249 E CA 1.124 57.506 56.400 -0.031 0.000 0.799 249 E CB -0.382 29.305 29.700 -0.022 0.000 0.752 249 E HN 0.438 nan 8.360 nan 0.000 0.449 250 K N 0.296 120.616 120.400 -0.134 0.000 2.074 250 K HA -0.171 4.149 4.320 0.000 0.000 0.209 250 K C 1.698 178.024 176.600 -0.456 0.000 1.048 250 K CA 1.392 57.517 56.287 -0.270 0.000 0.926 250 K CB -0.034 32.295 32.500 -0.285 0.000 0.713 250 K HN 0.244 nan 8.250 nan 0.000 0.444 251 H N -0.277 118.597 119.070 -0.327 0.000 2.551 251 H HA 0.093 4.649 4.556 0.000 0.000 0.271 251 H C -0.020 175.157 175.328 -0.252 0.000 0.984 251 H CA -0.022 55.829 56.048 -0.328 0.000 1.164 251 H CB 0.221 29.653 29.762 -0.549 0.000 1.437 251 H HN 0.296 nan 8.280 nan 0.000 0.550 252 N N 1.480 120.108 118.700 -0.121 0.000 2.705 252 N HA -0.191 4.549 4.740 0.000 0.000 0.255 252 N C 1.160 176.601 175.510 -0.116 0.000 1.008 252 N CA 0.111 53.111 53.050 -0.085 0.000 0.742 252 N CB -0.973 37.470 38.487 -0.073 0.000 0.906 252 N HN 0.425 nan 8.380 nan 0.000 0.541 253 L N -0.887 120.233 121.223 -0.172 0.000 2.017 253 L HA -0.138 4.203 4.340 0.000 0.000 0.208 253 L C 0.598 177.203 176.870 -0.443 0.000 1.073 253 L CA 1.547 56.157 54.840 -0.382 0.000 0.745 253 L CB -0.252 41.485 42.059 -0.536 0.000 0.894 253 L HN 0.238 nan 8.230 nan 0.000 0.432 254 Y N -0.068 120.202 120.300 -0.050 0.000 2.320 254 Y HA 0.332 4.883 4.550 0.000 0.000 0.334 254 Y C 0.535 176.421 175.900 -0.024 0.000 1.055 254 Y CA -0.518 57.564 58.100 -0.030 0.000 1.143 254 Y CB 1.378 39.828 38.460 -0.017 0.000 1.193 254 Y HN 0.021 nan 8.280 nan 0.000 0.477 255 S N -0.632 115.127 115.700 0.098 0.000 2.705 255 S HA 0.361 4.832 4.470 0.000 0.000 0.280 255 S C 0.314 174.944 174.600 0.049 0.000 1.174 255 S CA -0.719 57.513 58.200 0.053 0.000 0.823 255 S CB 1.285 64.491 63.200 0.010 0.000 1.162 255 S HN 0.408 nan 8.310 nan 0.000 0.487 256 S N 0.571 116.288 115.700 0.029 0.000 2.399 256 S HA -0.075 4.395 4.470 0.000 0.000 0.231 256 S C 1.611 176.221 174.600 0.016 0.000 1.022 256 S CA 1.335 59.547 58.200 0.021 0.000 0.983 256 S CB -0.526 62.681 63.200 0.012 0.000 0.803 256 S HN 0.686 nan 8.310 nan 0.000 0.480 257 E N 1.203 121.409 120.200 0.010 0.000 2.007 257 E HA -0.140 4.210 4.350 0.000 0.000 0.194 257 E C 2.521 179.124 176.600 0.004 0.000 0.999 257 E CA 1.562 57.964 56.400 0.003 0.000 0.811 257 E CB -0.246 29.452 29.700 -0.004 0.000 0.762 257 E HN 0.628 nan 8.360 nan 0.000 0.450 258 S N 1.024 116.724 115.700 0.000 0.000 2.383 258 S HA -0.223 4.248 4.470 0.000 0.000 0.229 258 S C 1.896 176.515 174.600 0.033 0.000 1.030 258 S CA 1.485 59.684 58.200 -0.002 0.000 1.002 258 S CB -0.262 62.909 63.200 -0.049 0.000 0.829 258 S HN 0.095 nan 8.310 nan 0.000 0.467 259 E N 1.585 121.816 120.200 0.051 0.000 2.265 259 E HA -0.085 4.265 4.350 0.000 0.000 0.196 259 E C 1.251 177.862 176.600 0.018 0.000 0.996 259 E CA 1.060 57.489 56.400 0.048 0.000 0.832 259 E CB -0.433 29.294 29.700 0.044 0.000 0.756 259 E HN 0.555 nan 8.360 nan 0.000 0.491 260 D N -0.355 120.051 120.400 0.010 0.000 2.340 260 D HA 0.010 4.651 4.640 0.000 0.000 0.220 260 D C -0.098 176.197 176.300 -0.008 0.000 1.039 260 D CA 0.054 54.052 54.000 -0.002 0.000 0.866 260 D CB 0.165 40.963 40.800 -0.003 0.000 0.913 260 D HN 0.117 nan 8.370 nan 0.000 0.523 261 R N 1.337 121.835 120.500 -0.004 0.000 2.570 261 R HA 0.011 4.351 4.340 0.000 0.000 0.277 261 R C 0.778 177.064 176.300 -0.022 0.000 1.039 261 R CA 0.102 56.197 56.100 -0.009 0.000 1.065 261 R CB 0.236 30.535 30.300 -0.001 0.000 0.964 261 R HN 0.005 nan 8.270 nan 0.000 0.428 262 N N -0.968 117.714 118.700 -0.029 0.000 2.863 262 N HA -0.198 4.542 4.740 0.000 0.000 0.245 262 N C -0.574 174.904 175.510 -0.054 0.000 1.001 262 N CA 1.280 54.301 53.050 -0.048 0.000 0.901 262 N CB -1.138 37.308 38.487 -0.068 0.000 1.124 262 N HN 0.783 nan 8.380 nan 0.000 0.582 263 A N 0.398 123.194 122.820 -0.040 0.000 2.566 263 A HA 0.405 4.726 4.320 0.000 0.000 0.245 263 A C 1.708 179.266 177.584 -0.042 0.000 1.056 263 A CA 1.598 53.612 52.037 -0.039 0.000 0.757 263 A CB -0.363 18.621 19.000 -0.026 0.000 0.979 263 A HN 1.284 nan 8.150 nan 0.000 0.508 264 G N 1.146 109.917 108.800 -0.048 0.000 2.234 264 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 264 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 264 G C 0.310 175.176 174.900 -0.056 0.000 0.987 264 G CA 0.245 45.317 45.100 -0.047 0.000 0.625 264 G HN 1.539 nan 8.290 nan 0.000 0.532 265 V N 2.380 122.253 119.914 -0.068 0.000 2.530 265 V HA 0.461 4.581 4.120 0.000 0.000 0.282 265 V C 1.213 177.241 176.094 -0.109 0.000 1.048 265 V CA -0.522 61.730 62.300 -0.080 0.000 0.997 265 V CB 1.461 33.235 31.823 -0.081 0.000 0.987 265 V HN 0.332 nan 8.190 nan 0.000 0.477 266 I N 4.673 125.179 120.570 -0.107 0.000 2.588 266 I HA 0.084 4.254 4.170 0.000 0.000 0.283 266 I C 0.308 176.308 176.117 -0.196 0.000 1.119 266 I CA -0.330 60.891 61.300 -0.132 0.000 1.419 266 I CB 0.833 38.772 38.000 -0.102 0.000 1.394 266 I HN 0.439 nan 8.210 nan 0.000 0.562 267 L N 6.122 127.185 121.223 -0.267 0.000 2.573 267 L HA -0.096 4.244 4.340 0.000 0.000 0.290 267 L C 1.410 178.036 176.870 -0.407 0.000 1.247 267 L CA 0.916 55.499 54.840 -0.428 0.000 0.876 267 L CB 0.621 42.388 42.059 -0.487 0.000 1.123 267 L HN 0.822 nan 8.230 nan 0.000 0.505 268 A N 6.125 128.645 122.820 -0.500 0.000 1.892 268 A HA -0.134 4.187 4.320 0.000 0.000 0.218 268 A C -0.477 176.825 177.584 -0.471 0.000 1.188 268 A CA 1.968 53.751 52.037 -0.423 0.000 0.631 268 A CB -1.982 16.769 19.000 -0.414 0.000 0.822 268 A HN 0.857 nan 8.150 nan 0.000 0.447 269 P HA -0.118 nan 4.420 nan 0.000 0.218 269 P C 1.266 178.442 177.300 -0.207 0.000 1.148 269 P CA 0.894 63.666 63.100 -0.547 0.000 0.822 269 P CB -0.119 31.184 31.700 -0.662 0.000 0.784 270 L N -1.569 119.524 121.223 -0.217 0.000 2.240 270 L HA -0.097 4.243 4.340 0.000 0.000 0.211 270 L C 2.670 179.494 176.870 -0.077 0.000 1.106 270 L CA 0.879 55.650 54.840 -0.115 0.000 0.793 270 L CB -0.715 41.272 42.059 -0.120 0.000 0.927 270 L HN -0.043 nan 8.230 nan 0.000 0.446 271 Q N 0.947 120.690 119.800 -0.095 0.000 1.942 271 Q HA -0.247 4.093 4.340 0.000 0.000 0.203 271 Q C 2.251 178.243 176.000 -0.013 0.000 0.987 271 Q CA 1.885 57.656 55.803 -0.054 0.000 0.844 271 Q CB -0.182 28.521 28.738 -0.058 0.000 0.911 271 Q HN 0.156 nan 8.270 nan 0.000 0.423 272 R N -0.138 120.369 120.500 0.011 0.000 2.136 272 R HA -0.179 4.161 4.340 0.000 0.000 0.242 272 R C 1.317 177.642 176.300 0.042 0.000 1.131 272 R CA 1.952 58.084 56.100 0.053 0.000 0.937 272 R CB -0.433 29.939 30.300 0.121 0.000 0.863 272 R HN 0.387 nan 8.270 nan 0.000 0.435 273 N N -0.514 118.207 118.700 0.035 0.000 2.551 273 N HA -0.051 4.689 4.740 0.000 0.000 0.199 273 N C -0.004 175.520 175.510 0.022 0.000 1.277 273 N CA 0.937 54.008 53.050 0.035 0.000 0.870 273 N CB 0.597 39.108 38.487 0.041 0.000 1.028 273 N HN 0.337 nan 8.380 nan 0.000 0.452 274 T N -1.718 112.844 114.554 0.013 0.000 3.041 274 T HA 0.306 4.656 4.350 0.000 0.000 0.276 274 T C 0.581 175.286 174.700 0.008 0.000 0.948 274 T CA -0.247 61.857 62.100 0.007 0.000 0.885 274 T CB 0.916 69.781 68.868 -0.005 0.000 1.175 274 T HN 0.207 nan 8.240 nan 0.000 0.529 275 A N 0.000 122.828 122.820 0.013 0.000 2.254 275 A HA 0.000 4.320 4.320 0.000 0.000 0.244 275 A CA 0.000 52.045 52.037 0.013 0.000 0.836 275 A CB 0.000 19.008 19.000 0.014 0.000 0.831 275 A HN 0.000 nan 8.150 nan 0.000 0.486